Task 38611337

Name JNK1_A10_A09_r0_5-QUICO_ATM_OpenFF_JNK1-2-6-RND6201_0
Workunit 31564094
Created 15 Apr 2026, 18:36:35 UTC
Sent 15 Apr 2026, 18:36:48 UTC
Report deadline 20 Apr 2026, 18:36:48 UTC
Received 16 Apr 2026, 19:06:00 UTC
Server state Over
Outcome Success
Client state Done
Exit status 0 (0x00000000)
Computer ID 649917
Run time 3 hours 5 min 25 sec
CPU time 3 hours 5 min 25 sec
Validate state Valid
Credit 750,000.00
Device peak FLOPS 44,484.92 GFLOPS
Application version ATM: Free energy calculations of protein-ligand binding v1.20 (cuda1121)
windows_x86_64
Peak working set size 730.31 MB
Peak swap size 9.97 GB
Peak disk usage 3.07 GB

Stderr output

<core_client_version>8.2.9</core_client_version>
<![CDATA[
<stderr_txt>
18:04:14 (23368): wrapper (7.9.26016): starting
18:04:14 (23368): wrapper: running Library/usr/bin/tar.exe (xjvf input.tar.bz2)
QB_A10_A09_0.pdb
QB_A10_A09_0.xml
QB_A10_A09.inpcrd
QB_A10_A09_input.yaml
QB_A10_A09.pdb
QB_A10_A09.prmtop
QB_A10_A09_sys.xml
run.bat
run.sh
18:04:15 (23368): Library/usr/bin/tar.exe exited; CPU time 0.000000
18:04:15 (23368): wrapper: running C:/Windows/system32/cmd.exe (/c call Scripts\activate.bat && Scripts\conda-unpack.exe && run.bat)
  WARNING: The script pyaml.exe is installed in 'C:\ProgramData\BOINC\slots\1\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
  WARNING: The scripts abfe_production.exe, abfe_structprep.exe, make_atm_system_from_amber.exe, make_atm_system_from_pdb.exe, make_atm_system_from_rcpt_lig.exe, rbfe_production.exe and rbfe_structprep.exe are installed in 'C:\ProgramData\BOINC\slots\1\Scripts' which is not on PATH.
  Consider adding this directory to PATH or, if you prefer to suppress this warning, use --no-warn-script-location.
Warning: importing 'simtk.openmm' is deprecated.  Import 'openmm' instead.
tar: run.log: file changed as we read it
21:05:21 (23368): C:/Windows/system32/cmd.exe exited; CPU time 11125.171875
21:05:21 (23368): called boinc_finish(0)
0 bytes in 0 Free Blocks.
256 bytes in 6 Normal Blocks.
1144 bytes in 1 CRT Blocks.
0 bytes in 0 Ignore Blocks.
0 bytes in 0 Client Blocks.
Largest number used: 0 bytes.
Total allocations: 195919827 bytes.
Dumping objects ->
{3835526} normal block at 0x00000238CC1C4050, 48 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835515} normal block at 0x00000238CC1C3FE0, 48 bytes long.
 Data: <HOME=C:\ProgramD> 48 4F 4D 45 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835504} normal block at 0x00000238CC1C4280, 48 bytes long.
 Data: <TMP=C:\ProgramDa> 54 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 61 
{3835493} normal block at 0x00000238CC1C4600, 48 bytes long.
 Data: <TEMP=C:\ProgramD> 54 45 4D 50 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
{3835482} normal block at 0x00000238CA490210, 48 bytes long.
 Data: <TMPDIR=C:\Progra> 54 4D 50 44 49 52 3D 43 3A 5C 50 72 6F 67 72 61 
{3835451} normal block at 0x00000238CC165680, 64 bytes long.
 Data: <PATH=C:\ProgramD> 50 41 54 48 3D 43 3A 5C 50 72 6F 67 72 61 6D 44 
..\api\boinc_api.cpp(309) : {3835438} normal block at 0x00000238CA48D580, 8 bytes long.
 Data: <  @&#202;8   > 00 00 40 CA 38 02 00 00 
{3833963} normal block at 0x00000238CA48D990, 8 bytes long.
 Data: < / &#204;8   > 80 2F 1C CC 38 02 00 00 
..\zip\boinc_zip.cpp(122) : {313} normal block at 0x00000238CA480EC0, 260 bytes long.
 Data: <                > 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 00 
{298} normal block at 0x00000238CA482460, 80 bytes long.
 Data: </c call Scripts\> 2F 63 20 63 61 6C 6C 20 53 63 72 69 70 74 73 5C 
{297} normal block at 0x00000238CA4957A0, 16 bytes long.
 Data: <xfI&#202;8           > 78 66 49 CA 38 02 00 00 00 00 00 00 00 00 00 00 
{296} normal block at 0x00000238CA495A20, 16 bytes long.
 Data: <PfI&#202;8           > 50 66 49 CA 38 02 00 00 00 00 00 00 00 00 00 00 
{295} normal block at 0x00000238CA491280, 32 bytes long.
 Data: <r0/checkpoint.xm> 72 30 2F 63 68 65 63 6B 70 6F 69 6E 74 2E 78 6D 
{294} normal block at 0x00000238CA495E80, 16 bytes long.
 Data: <(fI&#202;8           > 28 66 49 CA 38 02 00 00 00 00 00 00 00 00 00 00 
{293} normal block at 0x00000238CA495E30, 16 bytes long.
 Data: < fI&#202;8           > 00 66 49 CA 38 02 00 00 00 00 00 00 00 00 00 00 
{292} normal block at 0x00000238CA496240, 16 bytes long.
 Data: <&#216;eI&#202;8           > D8 65 49 CA 38 02 00 00 00 00 00 00 00 00 00 00 
{291} normal block at 0x00000238CA495980, 16 bytes long.
 Data: <&#176;eI&#202;8           > B0 65 49 CA 38 02 00 00 00 00 00 00 00 00 00 00 
{290} normal block at 0x00000238CA4904B0, 48 bytes long.
 Data: <ComSpec=C:\Windo> 43 6F 6D 53 70 65 63 3D 43 3A 5C 57 69 6E 64 6F 
{289} normal block at 0x00000238CA495CF0, 16 bytes long.
 Data: <&#232;&#192;G&#202;8           > E8 C0 47 CA 38 02 00 00 00 00 00 00 00 00 00 00 
{288} normal block at 0x00000238CA490E00, 32 bytes long.
 Data: <SystemRoot=C:\Wi> 53 79 73 74 65 6D 52 6F 6F 74 3D 43 3A 5C 57 69 
{287} normal block at 0x00000238CA4956B0, 16 bytes long.
 Data: <&#192;&#192;G&#202;8           > C0 C0 47 CA 38 02 00 00 00 00 00 00 00 00 00 00 
{285} normal block at 0x00000238CA496060, 16 bytes long.
 Data: < &#192;G&#202;8           > 98 C0 47 CA 38 02 00 00 00 00 00 00 00 00 00 00 
{284} normal block at 0x00000238CA4959D0, 16 bytes long.
 Data: <p&#192;G&#202;8           > 70 C0 47 CA 38 02 00 00 00 00 00 00 00 00 00 00 
{283} normal block at 0x00000238CA495890, 16 bytes long.
 Data: <H&#192;G&#202;8           > 48 C0 47 CA 38 02 00 00 00 00 00 00 00 00 00 00 
{282} normal block at 0x00000238CA495390, 16 bytes long.
 Data: < &#192;G&#202;8           > 20 C0 47 CA 38 02 00 00 00 00 00 00 00 00 00 00 
{281} normal block at 0x00000238CA495660, 16 bytes long.
 Data: <&#248;&#191;G&#202;8           > F8 BF 47 CA 38 02 00 00 00 00 00 00 00 00 00 00 
{280} normal block at 0x00000238CA4911C0, 32 bytes long.
 Data: <CUDA_DEVICE=0 PU> 43 55 44 41 5F 44 45 56 49 43 45 3D 30 00 50 55 
{279} normal block at 0x00000238CA4961F0, 16 bytes long.
 Data: <&#208;&#191;G&#202;8           > D0 BF 47 CA 38 02 00 00 00 00 00 00 00 00 00 00 
{278} normal block at 0x00000238CA47BFD0, 320 bytes long.
 Data: <&#240;aI&#202;8   &#192; I&#202;8   > F0 61 49 CA 38 02 00 00 C0 11 49 CA 38 02 00 00 
{277} normal block at 0x00000238CA495FC0, 16 bytes long.
 Data: < eI&#202;8           > 90 65 49 CA 38 02 00 00 00 00 00 00 00 00 00 00 
{276} normal block at 0x00000238CA4962E0, 16 bytes long.
 Data: <heI&#202;8           > 68 65 49 CA 38 02 00 00 00 00 00 00 00 00 00 00 
{275} normal block at 0x00000238CA490DA0, 32 bytes long.
 Data: <C:/Windows/syste> 43 3A 2F 57 69 6E 64 6F 77 73 2F 73 79 73 74 65 
{274} normal block at 0x00000238CA495610, 16 bytes long.
 Data: <@eI&#202;8           > 40 65 49 CA 38 02 00 00 00 00 00 00 00 00 00 00 
{273} normal block at 0x00000238CA490D40, 32 bytes long.
 Data: <xjvf input.tar.b> 78 6A 76 66 20 69 6E 70 75 74 2E 74 61 72 2E 62 
{272} normal block at 0x00000238CA4955C0, 16 bytes long.
 Data: < dI&#202;8           > 88 64 49 CA 38 02 00 00 00 00 00 00 00 00 00 00 
{271} normal block at 0x00000238CA495ED0, 16 bytes long.
 Data: <`dI&#202;8           > 60 64 49 CA 38 02 00 00 00 00 00 00 00 00 00 00 
{270} normal block at 0x00000238CA4957F0, 16 bytes long.
 Data: <8dI&#202;8           > 38 64 49 CA 38 02 00 00 00 00 00 00 00 00 00 00 
{269} normal block at 0x00000238CA495520, 16 bytes long.
 Data: < dI&#202;8           > 10 64 49 CA 38 02 00 00 00 00 00 00 00 00 00 00 
{268} normal block at 0x00000238CA495480, 16 bytes long.
 Data: <&#232;cI&#202;8           > E8 63 49 CA 38 02 00 00 00 00 00 00 00 00 00 00 
{267} normal block at 0x00000238CA495CA0, 16 bytes long.
 Data: <&#192;cI&#202;8           > C0 63 49 CA 38 02 00 00 00 00 00 00 00 00 00 00 
{265} normal block at 0x00000238CA4954D0, 16 bytes long.
 Data: <&#160; I&#202;8           > A0 01 49 CA 38 02 00 00 00 00 00 00 00 00 00 00 
{264} normal block at 0x00000238CA4901A0, 40 bytes long.
 Data: <&#208;TI&#202;8    V &#204;8   > D0 54 49 CA 38 02 00 00 80 56 16 CC 38 02 00 00 
{263} normal block at 0x00000238CA495B10, 16 bytes long.
 Data: <&#160;cI&#202;8           > A0 63 49 CA 38 02 00 00 00 00 00 00 00 00 00 00 
{262} normal block at 0x00000238CA496100, 16 bytes long.
 Data: <xcI&#202;8           > 78 63 49 CA 38 02 00 00 00 00 00 00 00 00 00 00 
{261} normal block at 0x00000238CA491100, 32 bytes long.
 Data: <Library/usr/bin/> 4C 69 62 72 61 72 79 2F 75 73 72 2F 62 69 6E 2F 
{260} normal block at 0x00000238CA495570, 16 bytes long.
 Data: <PcI&#202;8           > 50 63 49 CA 38 02 00 00 00 00 00 00 00 00 00 00 
{259} normal block at 0x00000238CA496350, 992 bytes long.
 Data: <pUI&#202;8     I&#202;8   > 70 55 49 CA 38 02 00 00 00 11 49 CA 38 02 00 00 
{95} normal block at 0x00000238CA491820, 32 bytes long.
 Data: <windows_x86_64__> 77 69 6E 64 6F 77 73 5F 78 38 36 5F 36 34 5F 5F 
{94} normal block at 0x00000238CA48D670, 16 bytes long.
 Data: <  I&#202;8           > 20 05 49 CA 38 02 00 00 00 00 00 00 00 00 00 00 
{93} normal block at 0x00000238CA490520, 40 bytes long.
 Data: <p&#214;H&#202;8     I&#202;8   > 70 D6 48 CA 38 02 00 00 20 18 49 CA 38 02 00 00 
{72} normal block at 0x00000238CA48DB70, 16 bytes long.
 Data: < &#234;>&#231;&#247;           > 80 EA 3E E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{71} normal block at 0x00000238CA48D2B0, 16 bytes long.
 Data: <@&#233;>&#231;&#247;           > 40 E9 3E E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{70} normal block at 0x00000238CA48D8F0, 16 bytes long.
 Data: <&#248;W;&#231;&#247;           > F8 57 3B E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{69} normal block at 0x00000238CA48D5D0, 16 bytes long.
 Data: <&#216;W;&#231;&#247;           > D8 57 3B E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{68} normal block at 0x00000238CA48D170, 16 bytes long.
 Data: <P ;&#231;&#247;           > 50 04 3B E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{67} normal block at 0x00000238CA48CFE0, 16 bytes long.
 Data: <0 ;&#231;&#247;           > 30 04 3B E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{66} normal block at 0x00000238CA48D490, 16 bytes long.
 Data: <&#224; ;&#231;&#247;           > E0 02 3B E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{65} normal block at 0x00000238CA48D940, 16 bytes long.
 Data: <  ;&#231;&#247;           > 10 04 3B E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{64} normal block at 0x00000238CA48D350, 16 bytes long.
 Data: <p ;&#231;&#247;           > 70 04 3B E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
{63} normal block at 0x00000238CA48D210, 16 bytes long.
 Data: < &#192;9&#231;&#247;           > 18 C0 39 E7 F7 7F 00 00 00 00 00 00 00 00 00 00 
Object dump complete.

</stderr_txt>
]]>


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